GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33185
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3F2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -239.811534028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1131 0.0326 -0.0000 10.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8417 -19.1823 -19.1816 -0.0088 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -239.811534028 Eh
Zero-point correction 0.039859 Eh
Thermal correction to Energy 0.044929 Eh
Thermal correction to Enthalpy 0.045873 Eh
Thermal correction to Gibbs Free Energy 0.011764 Eh
Sum of electronic and zero-point Energies -239.771676 Eh
Sum of electronic and thermal Energies -239.766605 Eh
Sum of electronic and thermal Enthalpies -239.765661 Eh
Sum of electronic and thermal Free Energies -239.799770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1131 0.0326 -0.0000 10.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8417 -19.1823 -19.1816 -0.0088 0.0000 0.0000

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